3,4,5-トリクロロピリダジン

3,4,5-Trichloropyridazine

HCID 70111CAS 14161-11-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Clc1cnnc(Cl)c1Cl
InChIKey: GBAOOJAWDCNOGO-UHFFFAOYSA-N
分子式: C4HCl3N2
平均分子量: 183.42 g/mol
単同位体質量: 181.92053107

概要

RN not in Chemline 10/88; RN from Toxlit

名称と識別子

優先名称: 3,4,5-Trichloropyridazine
IUPAC: 3,4,5-trichloropyridazine
現地名: 3,4,5-トリクロロピリダジン
英語名: 3,4,5-Trichloropyridazine
分子式: C4HCl3N2
分子量: 183.42

名称と別名

3,4,5-Trichloropyridazine14161-11-6Pyridazine, 3,4,5-trichloro-5ESP23PLR6NSC-75074DTXSID80931141RefChem:90912DTXCID001359856238-006-2MFCD00006464EINECS 238-006-23,4,5-Trichloro-pyridazine

名称をさらに表示

3,4,5-トリクロロピリダジン3,4,5-Trichloro-1,2-diazine3,4,5-TrichL3,4,5-Trichlorpyridazin3,4,5-TrichlorpyridazinePyridazine,3,4,5-trichloro-3,4,5-TRICHLOROPYRIDAZINE 98%3,4,5-TRICHLOROPYRIDAZINE ISO 9001：2015 REACH

trichloropyridazineNSC 75074UNII-5ESP23PLR6NCIOpen2_000813SCHEMBL384814SCHEMBL10706580SCHEMBL30124861GBAOOJAWDCNOGO-UHFFFAOYSA-

データベース識別子

CAS: 14161-11-6、873-40-5
PubChem CID: 70111
DTXSID: DTXSID80931141
UNII: 5ESP23PLR6
EC Number: 238-006-2
Nikkaji: J268B

物性

構造計算による物性

XLogP: 2.1
極性表面積: 25.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 99.8

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

物理化学的性質

融点: 56 · 56-58 °C
沸点: 117 · 117-118 °C(Press: 14-15 Torr)
比重(密度): 1.641 · 1.641±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: Pale lemon chunks / flakes
酸解離定数(Pka): -2.14 · -2.14±0.10(Predicted)
InChI: InChI=1S/C4HCl3N2/c5-2-1-8-9-4(7)3(2)6/h1H
InChIKey: GBAOOJAWDCNOGO-UHFFFAOYSA-N
SMILES: C1(Cl)=NN=CC(Cl)=C1Cl

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (95.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (95.3%)

安全データ

ridadr: 1759
hs_code: 2933998090
risk_code: 22-36/38-43
hazard_code: Xi,Xn
safety_code: 26
hazard_class: 8
packing_group: III

化学と産業

応用分野 · 1 件

使用3,4,5-Trichloropyridazine is an important nitrogen-containing heterocyclic compound, primarily used in the fine chemicals industry as a key intermediate in the synthesis of pharmaceuticals and agrochemicals. Due to the presence of multiple chlorine atoms in its molecular structure that readily undergo nucleophilic substitution reactions, it is widely used as a starting material for constructing complex pyridazine derivatives.